(3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

C11H15F3N4O4S — CID 171556752

IUPAC(3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILES[H]N=S(C)(=O)C1OC[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O4S/c1-23(15,21)9-7(8(20)5(19)4-22-9)18-10-16-3-2-6(17-10)11(12,13)14/h2-3,5,7-9,15,19-20H,4H2,1H3,(H,16,17,18)/t5-,7+,8-,9?,23?/m0/s1
InChIKeyRPYSITJBFFYGRJ-KPEJTYNISA-N
MW356.33 g/mol
LogP0.03
Rot. Bonds3

About (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol

(3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556752) has the molecular formula C11H15F3N4O4S and a molecular weight of 356.33 g/mol. Its IUPAC name is (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
PubChem CID171556752
Molecular FormulaC11H15F3N4O4S
Molecular Weight356.33 g/mol
Exact Mass356.08
IUPAC Name(3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
SMILES[H]N=S(C)(=O)C1OC[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1
InChIInChI=1S/C11H15F3N4O4S/c1-23(15,21)9-7(8(20)5(19)4-22-9)18-10-16-3-2-6(17-10)11(12,13)14/h2-3,5,7-9,15,19-20H,4H2,1H3,(H,16,17,18)/t5-,7+,8-,9?,23?/m0/s1
InChIKeyRPYSITJBFFYGRJ-KPEJTYNISA-N
XLogP0.03
TPSA128.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180153
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180234
(2R,3R,4R,5S)-5-[[4-(difluoromethyl)pyrimidin-2-yl]amino]-2-(hydroxymethyl)oxane-3,4-diol
CID 168087400
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 165180198
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 166682093
(2E,3R,4R,5S)-2-(azidomethylidene)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221448
(2R,3R,4R,5S)-2-(azidomethyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221605
(2R,3R,4R,5S)-2-propyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221610
(2R,3R,4R,5S)-2-ethynyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167221999
(2R,3R,4R,5S)-2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167222169
(2R,3R,4R,5S)-2-[2-(2-aminoethoxy)ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408629
(2R,3R,4R,5S)-2-[2-[2-(methylamino)ethoxy]ethoxymethyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol
CID 167408672

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol (CID 171556752) is (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is [H]N=S(C)(=O)C1OC[C@H](O)[C@H](O)[C@H]1Nc1nccc(C(F)(F)F)n1.
What is the InChIKey of (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
The InChIKey is RPYSITJBFFYGRJ-KPEJTYNISA-N. The full InChI is InChI=1S/C11H15F3N4O4S/c1-23(15,21)9-7(8(20)5(19)4-22-9)18-10-16-3-2-6(17-10)11(12,13)14/h2-3,5,7-9,15,19-20H,4H2,1H3,(H,16,17,18)/t5-,7+,8-,9?,23?/m0/s1.
What are the key properties of (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol has a molecular weight of 356.33 g/mol, XLogP of 0.03, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-6-(methylsulfonimidoyl)-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).